Crystallography Open Database

Information card for entry 1557692

Preview

Coordinates	1557692.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Veranamine
Chemical name	8-bromo-4,5,5-trimethyl-5,6-dihydrobenzo[c][2,7]naphthyridine
Formula	C15 H16 Br N2
Calculated formula	C15 H16 Br N2
SMILES	Brc1ccc2c3c(c(ncc3)C)C([NH2+]c2c1)(C)C
Title of publication	Isolation and Synthesis of Veranamine, an Antidepressant Lead from the Marine Sponge Verongula rigida
Authors of publication	Kochanowska-Karamyan, Anna J.; Araujo, Hugo C.; Zhang, Xiong; El-Alfy, Abir; Carvalho, Paulo; Avery, Mitchell A.; Holmbo, Stephen D.; Magolan, Jakob; Hamann, Mark T.
Journal of publication	Journal of Natural Products
Year of publication	2020
a	10.7086 ± 0.0002 Å
b	9.7764 ± 0.0002 Å
c	13.0365 ± 0.0003 Å
α	90°
β	107.06 ± 0.001°
γ	90°
Cell volume	1304.76 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0428
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
249881 (current)	2020-04-01	cif/ Adding structures of 1557692 via cif-deposit CGI script.	1557692.cif